[4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

C20H20F2O4 — CID 137428591

About [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

[4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 137428591) has the molecular formula C20H20F2O4 and a molecular weight of 362.37 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
• PubChem CID: 137428591
• Molecular Formula: C20H20F2O4
• Molecular Weight: 362.37 g/mol
• Exact Mass: 362.13
• IUPAC Name: [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1=CC=C(C2=C(F)C(F)=C(OC(=O)C(=C)C)CC2)CC1
• InChI: InChI=1S/C20H20F2O4/c1-11(2)19(23)25-14-7-5-13(6-8-14)15-9-10-16(18(22)17(15)21)26-20(24)12(3)4/h5,7H,1,3,6,8-10H2,2,4H3
• InChIKey: XKMVRGDWGACNNS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.37
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (CID 137428591) is [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC=C(C2=C(F)C(F)=C(OC(=O)C(=C)C)CC2)CC1.

What is the InChIKey of [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?

The InChIKey is XKMVRGDWGACNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O4/c1-11(2)19(23)25-14-7-5-13(6-8-14)15-9-10-16(18(22)17(15)21)26-20(24)12(3)4/h5,7H,1,3,6,8-10H2,2,4H3.

What are the key properties of [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?

[4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 362.37 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 137428591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).